2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one

C24H29FN4O3 — CID 155209501

IUPAC2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(C45CCC(CC4)C5)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H29FN4O3/c1-4-27-21(13-30)26-29(23(27)32)20-10-16-17(9-19(20)25)22(31)28(12-18(16)14(2)3)24-7-5-15(11-24)6-8-24/h9-10,12,14-15,30H,4-8,11,13H2,1-3H3
InChIKeyRCHOAJCYOOMHTM-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.41
Rot. Bonds5

About 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one

2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one (PubChem CID 155209501) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
PubChem CID155209501
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(C45CCC(CC4)C5)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H29FN4O3/c1-4-27-21(13-30)26-29(23(27)32)20-10-16-17(9-19(20)25)22(31)28(12-18(16)14(2)3)24-7-5-15(11-24)6-8-24/h9-10,12,14-15,30H,4-8,11,13H2,1-3H3
InChIKeyRCHOAJCYOOMHTM-UHFFFAOYSA-N
XLogP3.41
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one (CID 155209501) is 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)C)cn(C45CCC(CC4)C5)c(=O)c3cc2F)c1=O.
What is the InChIKey of 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The InChIKey is RCHOAJCYOOMHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-4-27-21(13-30)26-29(23(27)32)20-10-16-17(9-19(20)25)22(31)28(12-18(16)14(2)3)24-7-5-15(11-24)6-8-24/h9-10,12,14-15,30H,4-8,11,13H2,1-3H3.
What are the key properties of 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one has a molecular weight of 440.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 155209501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).